Arsenic in the structure of Crystal Structure of A Putative Glycoside Hydrolase (BT_2081) From Bacteroides Thetaiotaomicron Vpi-5482 At 2.05 A Resolution (pdb 3hbz)

The binding sites of Arsenic atom in the structure of Crystal Structure of A Putative Glycoside Hydrolase (BT_2081) From Bacteroides Thetaiotaomicron Vpi-5482 At 2.05 A Resolution (pdb code 3hbz). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 3hbz structure was solved by JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.8-2.0 Space group P3221 a (A) 94.551 b (A) 94.551 c (A) 107.812 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 15.9 Rfree (%) 19.1 Arsenic Binding Sites: Arsenic binding site 1 out of 2 in 3hbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3hbz. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Phe101, A: Trp102, A: Lys103, A: Ca2, A: Cac5, A: Hoh586, conact list: Atom Atom Distance (A) As O A:Phe101 3.74 As C A:Phe101 4.73 As C A:Trp102 4.75 As CE3 A:Trp102 4.62 As CA A:Trp102 4.48 As O A:Lys103 4.51 As N A:Lys103 4.05 As CB A:Lys103 4.80 As CA A:Lys103 4.90 As CA A:Ca2 3.49 As O1 A:Cac5 1.75 As O2 A:Cac5 1.74 As AS A:Cac5 0.00 As C2 A:Cac5 1.97 As C1 A:Cac5 1.95 As O A:Hoh586 3.53 interactive model: Arsenic binding site 2 out of 2 in 3hbz Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3hbz. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr48, A: Asn49, A: Asn50, A: Gln128, A: Tyr130, A: Cac6, A: Hoh487, A: Hoh493, A: Hoh508, A: Hoh565, conact list: Atom Atom Distance (A) As CB A:Thr48 4.32 As OG1 A:Thr48 3.87 As N A:Asn49 4.18 As CB A:Asn49 3.98 As C A:Asn49 4.73 As CA A:Asn49 4.49 As N A:Asn50 4.09 As CB A:Asn50 4.56 As OD1 A:Asn50 4.18 As CG A:Asn50 4.85 As CA A:Asn50 4.85 As NE2 A:Gln128 4.97 As OE1 A:Gln128 4.01 As CD A:Gln128 4.86 As OH A:Tyr130 4.98 As O1 A:Cac6 1.74 As O2 A:Cac6 1.76 As AS A:Cac6 0.00 As C2 A:Cac6 1.98 As C1 A:Cac6 1.96 As O A:Hoh487 4.94 As O A:Hoh493 4.64 As O A:Hoh508 3.65 As O A:Hoh565 3.98 interactive model: